1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C19H19BFN5O3 — CID 164800519

IUPAC1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn(C4CCCC4C#N)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25)
InChIKeyRNLDTJWZYUHMMQ-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164800519) has the molecular formula C19H19BFN5O3 and a molecular weight of 395.20 g/mol. Its IUPAC name is 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID164800519
Molecular FormulaC19H19BFN5O3
Molecular Weight395.20 g/mol
Exact Mass395.16
IUPAC Name1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn(C4CCCC4C#N)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25)
InChIKeyRNLDTJWZYUHMMQ-UHFFFAOYSA-N
XLogP2.54
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
CID 144556387
1-(2-cyanocyclohexyl)-3-[(6-cyano-5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89463355
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164800519) is 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is CC1=Cc2cc(Nc3nn(C4CCCC4C#N)cc3C(N)=O)cc(F)c2OB1O.
What is the InChIKey of 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is RNLDTJWZYUHMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 395.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164800519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).